4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine

C13H19ClFN — CID 114454859

IUPAC4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-10(2)16-6-4-3-5-11-7-12(14)9-13(15)8-11/h7-10,16H,3-6H2,1-2H3
InChIKeyPAXPUSFFGZZIOE-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.80
Rot. Bonds6

About 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine

4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine (PubChem CID 114454859) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
PubChem CID114454859
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-10(2)16-6-4-3-5-11-7-12(14)9-13(15)8-11/h7-10,16H,3-6H2,1-2H3
InChIKeyPAXPUSFFGZZIOE-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 79709686
4-(3-chloro-5-fluorophenyl)butan-1-amine
CID 114454855
N-propan-2-yl-6-(2,4,6-trifluorophenyl)hexan-1-amine
CID 65308506
4-(2-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine
CID 102620448
(2S)-4-(3-chloro-5-fluorophenyl)butan-2-amine
CID 130650457
N-propan-2-yl-5-(4-propan-2-ylphenyl)pentan-1-amine
CID 65305501
4-(4-butylphenyl)-N-propan-2-ylbutan-1-amine
CID 65305422
N-propan-2-yl-5-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103304826
6-(3,4-dimethylphenyl)-N-propan-2-ylhexan-1-amine
CID 65308314
2-fluoro-5-[3-(propan-2-ylamino)propyl]aniline
CID 84677881
N-[(3-chloro-5-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 114453134
6-(4-methylphenyl)-N-propan-2-ylhexan-1-amine
CID 65308626

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine (CID 114454859) is 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine is CC(C)NCCCCc1cc(F)cc(Cl)c1.
What is the InChIKey of 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
The InChIKey is PAXPUSFFGZZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-10(2)16-6-4-3-5-11-7-12(14)9-13(15)8-11/h7-10,16H,3-6H2,1-2H3.
What are the key properties of 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine?
4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenyl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 114454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).